6-(2H-1,3-benzodioxol-5-yl)pyridine-2-carbaldehyde

• ChemBase ID: 144590
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: c1cc(nc(c1)c1ccc2c(c1)OCO2)C=O
• Canonical SMILES: O=Cc1cccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H9NO3/c15-7-10-2-1-3-11(14-10)9-4-5-12-13(6-9)17-8-16-12/h1-7H,8H2
• InChIKey: XITSUEJTFNGOIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxol-5-yl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-(2H-1,3-benzodioxol-5-yl)pyridine-2-carbaldehyde
• Synonyms: 6-(Benzo[1,3]dioxol-5-yl)pyridine-2-carbaldehyde; 6-(1,3-Benzodioxol-5-yl)-2-pyridinecarboxaldehyde; 6-(1,3-BENZODIOXOL-5-YL)-2-PYRIDINECARBOXALDEHYDE; 6-(苯并[1,3]二氧杂-5-基)吡啶-2-甲醛; 6-(1,3-苯并二氧杂环戊-5-基)-2-吡啶甲醛

Database IDs

• CAS Number: 834884-78-5
• MDL Number: MFCD06410049
• PubChem SID: 24884124; 162238802
• PubChem CID: 16217970

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7979121
• LogD (pH = 7.4): 2.7989151
• Log P: 2.798928
• Molar Refractivity: 60.631 cm^3
• Polarizability: 24.738985 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-122 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H9NO3

DETAILS

Sigma Aldrich - 655813

Packaging
1, 5 g in glass bottle